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There has long been a discrepancy between the size distributions of Ar$_n^+$ clusters measured by different groups regarding whether or not magic numbers appear at sizes corresponding to the closure of icosahedral (sub-)shells. We show that the previously observed magic cluster size distributions are likely the result of an unresolved Ar$_n$H$^+$ component, that is, from protonated argon clusters. We find that the proton impurity gives cluster geometries that are much closer to those for neutral rare gas clusters, which are known to form icosahedral structures, than the pure cationic clusters, explaining why the mass spectra from protonated argon clusters better matches these structural models. Our results thus show that even small impurities, e.g. a single proton, can significantly influence the properties of clusters.
We present a new theoretical framework for modelling the fusion process of Lennard-Jones (LJ) clusters. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster
We propose a method for quantifying charge-driven instabilities in clusters, based on equilibrium simulations under confinement at constant external pressure. This approach makes no assumptions about the mode of decay and allows different clusters to
The fission of highly charged sodium clusters with fissilities X>1 is studied by {em ab initio} molecular dynamics. Na_{24}^{4+} is found to undergo predominantly sequential Na_{3}^{+} emission on a time scale of 1 ps, while Na_{24}^{Q+} (5 leq Q leq
Fundamental anionic, cat-ionic, and neutral atomic metal predictions utilizing density functional theory calculations validate the recent discovery identifying the interplay between the resonances and the RT minimum obtained through complex angular m
The structural properties of the uranium-encapsulated nano-cage U@Au14 are predicted using density functional theory. The presence of the uranium atom makes the Au14 structure more stable than the empty Au14-cage, with a triplet ground electronic sta